At present you have two options:
Increase the Bi sphere, but at the same time REDUCE the Se sphere, so
that there is no overlap.
Reduce the core-valence separation from -6 to -7 or so (check, which
state produces the core leakage).
Don't ignore a leakage of 0.023 electrons/atom.
PS: In the
Dear All,
I am running a calculation for Bi2Se3 and got the overlapping sphere error. By
default, the StructGen set all the RMT to 2.09, for both Bi and Se. The RMT of
Bi resulted in leaking core electrons of ca. 0.023 and I got a warning message.
I then increased the RMT for Bi to 2.3 to get
Ignore the warning message, it is only a warning and relevant only for
the initial dstart densities not the scf calculation. Use the 2.09
values. If you increase the Bi, you will have to reduce the Se.
More important is the core density integrals which you can check
(later) in case.outputm (also
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